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Ca9Sn3N2

Alexandria ALEX

Alex-ID: agm024362810 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ca9Sn3N2
Alex-ID
agm024362810
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
742.11
ų
Cell a
7.0120
Å
Cell b
7.0120
Å
Cell c
17.4283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca9Sn3N2
Ca
18.00 · 64.3%
Sn
6.00 · 21.4%
N
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.8263
eV/atom
Corrected total energy
-114.9995
eV
Raw total energy
-114.9995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4097
Total magnetisation
1.9400
μB

Additional Information

Prototype ID

A2B3C9_4_spg194

Decomposition

Ca9Sn3N2

Computed at

2024-12-31 13:20:40

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024362810).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm024362810
data_agm024362810
_cell_length_a     7.01197
_cell_length_b     7.01197
_cell_length_c     17.42833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       742.10659
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.48862 0.97724 0.75000 1.00000
  Ca2 Ca 0.02276 0.51138 0.75000 1.00000
  Ca3 Ca 0.48862 0.51138 0.75000 1.00000
  Ca4 Ca 0.51138 0.02276 0.25000 1.00000
  Ca5 Ca 0.97724 0.48862 0.25000 1.00000
  Ca6 Ca 0.51138 0.48862 0.25000 1.00000
  Ca7 Ca 0.17449 0.34899 0.91246 1.00000
  Ca8 Ca 0.65101 0.82551 0.91246 1.00000
  Ca9 Ca 0.17449 0.82551 0.91246 1.00000
  Ca10 Ca 0.82551 0.65101 0.08754 1.00000
  Ca11 Ca 0.34899 0.17449 0.08754 1.00000
  Ca12 Ca 0.82551 0.17449 0.08754 1.00000
  Ca13 Ca 0.82551 0.65101 0.41246 1.00000
  Ca14 Ca 0.34899 0.17449 0.41246 1.00000
  Ca15 Ca 0.82551 0.17449 0.41246 1.00000
  Ca16 Ca 0.17449 0.34899 0.58754 1.00000
  Ca17 Ca 0.65101 0.82551 0.58754 1.00000
  Ca18 Ca 0.17449 0.82551 0.58754 1.00000
  Sn1 Sn 0.00000 0.00000 0.75000 1.00000
  Sn2 Sn 0.00000 0.00000 0.25000 1.00000
  Sn3 Sn 0.66667 0.33333 0.91643 1.00000
  Sn4 Sn 0.33333 0.66667 0.08357 1.00000
  Sn5 Sn 0.33333 0.66667 0.41643 1.00000
  Sn6 Sn 0.66667 0.33333 0.58357 1.00000
  N1 N 0.66667 0.33333 0.15964 1.00000
  N2 N 0.33333 0.66667 0.84036 1.00000
  N3 N 0.33333 0.66667 0.65964 1.00000
  N4 N 0.66667 0.33333 0.34036 1.00000
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